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PUBCHEM-ZINC00392926

 MMsINC code: MMs02672371
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(C)c1nc(ccc1)C(O)C
InChI:   InChI=1/C9H13NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-7,11-12H,1-2H3/t6-,7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.62904  SlogP: 1.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120559  Sterimol/B1: 2.10966  Sterimol/B2: 2.58274  Sterimol/B3: 3.97001
  Sterimol/B4: 6.64898  Sterimol/L: 10.8193 
 
 Surface and Volume Properties
  Accessible surface: 377.951  Positive charged surface: 254.761  Negative charged surface: 123.189  Volume: 170.75
  Hydrophobic surface: 247.51  Hydrophilic surface: 130.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.